@article{discovery1503394, year = {2015}, title = {FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures}, month = {May}, note = {{\copyright} 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).}, journal = {Computer Physics Communications}, url = {http://dx.doi.org/10.1016/j.cpc.2016.05.020}, author = {Groen, D and Bhati, A and Suter, JJ and Hetherington, J and Zasada, SJ and Coveney, PV}, abstract = {We present FabSim, a toolkit developed to simplify a range of computational tasks for researchers in diverse disciplines. FabSim is flexible, adaptable, and allows users to perform a wide range of tasks with ease. It also provides a systematic way to automate the use of resources, including HPC and distributed machines, and to make tasks easier to repeat by recording contextual information. To demonstrate this, we present three use cases where FabSim has enhanced our research productivity. These include simulating cerebrovascular bloodflow, modelling clay-polymer nanocomposites across multiple scales, and calculating ligand-protein binding affinities.} }